N-[(2-chlorophenyl)methyl]-3-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 639798
• 分子式: C20H24ClN3O2S
• 平均质量: 405.94146
• 单一同位素质量: 405.1277757
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(Cl)cccc3)CCC2)c(ncs1)C
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1scnc1C
• InChI: InChI=1S/C20H24ClN3O2S/c1-14-19(27-13-23-14)20(26)24-10-4-5-15(12-24)8-9-18(25)22-11-16-6-2-3-7-17(16)21/h2-3,6-7,13,15H,4-5,8-12H2,1H3,(H,22,25)
• InChIKey: QEPXHXBDYSHWBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2-chlorobenzyl)-3-{1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.367203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7233121
• LogD (pH = 7.4): 2.7233262
• Log P: 2.7233264
• 摩尔折射率: 108.1311 cm^3
• 极化性: 41.270966 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.97
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6